Volume 100; Issue 15

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Journal of Physical Chemistry
Volume 100; Issue 15

Journal of Physical Chemistry

Volume 100; Issue 15

1

Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion

Ivanic, Joseph, Ruedenberg, Klaus

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 390 KB

english, 1996

2

Isaiah Shavitt

Kaldor, Uzi, Pitzer, Russell M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 290 KB

english, 1996

3

How Does Fe + Activate C−C and C−H Bonds in Ethane? A Theoretical Investigation Using Density Functional Theory †

Holthausen, Max C., Fiedler, Andreas, Schwarz, Helmut, Koch, Wolfram

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 576 KB

english, 1996

4

Dynamical and Nondynamical Correlation

Mok, Daniel K. W., Neumann, Ralf, Handy, Nicholas C.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 314 KB

english, 1996

5

Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals

Rauhut, Guntram, Puyear, Steve, Wolinski, Krzysztof, Pulay, Peter

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 335 KB

english, 1996

6

Binding Energy of PsCH 3 System by Quantum Monte Carlo and ab Initio Molecular Orbital Calculations

Saito, Tatsuo, Tachikawa, Masanori, Ohe, Chikaomi, Iguchi, Kaoru, Suzuki, Kazunari

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 292 KB

english, 1996

7

Fast Calculation of Electrostatics in Crystals and Large Molecules

Delley, Bernard

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 315 KB

english, 1996

8

Influence of Benzoannulation on the Molecular and Electronic Structures of Tetracyanoquinodimethanes

Ortí, Enrique, Viruela, Rafael, Viruela, Pedro M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 326 KB

english, 1996

9

Samuel Francis Boys

Handy, Nicholas C., Pople, John A., Shavitt, Isaiah

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 397 KB

english, 1996

10

On the Nature of Electronic Transitions in Radicals: An Extended Single Excitation Configuration Interaction Method

Maurice, David, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 290 KB

english, 1996

11

Electronic Structures of C 28 H 4 and Hf@C 28 H 4 and Their Ions. SCF Calculations

Tuan, Debbie Fu-Tai, Pitzer, Russell M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 368 KB

english, 1996

12

BSSE-Free SCF Algorithm for Treating Several Weakly Interacting Systems

Halász, G., Vibók, Á., Valiron, P., Mayer, I.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 270 KB

english, 1996

13

TDMP2 Calculation of Dynamic Multipole Polarizabilities and Dispersion Coefficients of the Noble Gases Ar, Kr, Xe, and Rn

Hättig, Christof, Hess, Bernd Artur

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 323 KB

english, 1996

14

Canonical Van Vleck Quasidegenerate Perturbation Theory with Trigonometric Variables

Hoffmann, Mark R.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 374 KB

english, 1996

15

Response Function Basis Sets: Application to Density Functional Calculations

Lippert, Gerald, Hutter, Jürg, Ballone, Pietro, Parrinello, Michele

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 293 KB

english, 1996

16

Electronegativity Equalization in Polyyne Carbon Chains

Cioslowski, Jerzy, Martinov, Martin

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 418 KB

english, 1996

17

A Comparison of Variational and Coupled-Cluster Calculations of Molecular Properties: The Polarizabilities of BeO, 1 Σ g+ , and C 2 , 1 Σ g+ , 3 Π u , and 3 Σ g-

Parasuk, Vudhichai, Neogrády, Pavel, Lischka, Hans, Urban, Miroslav

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 357 KB

english, 1996

18

Electronic Structures of ScLi, TiLi, VLi, CrLi, and CuLi and Their Positive Ions

Lawson, Daniel B., Harrison, James F.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 617 KB

english, 1996

19

Cluster Models of Cu Binding and CO and NO Adsorption in Cu-Exchanged Zeolites

Schneider, W. F., Hass, K. C., Ramprasad, R., Adams, J. B.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 539 KB

english, 1996

20

Can Oxywater Be Made?

Huang, Hsing Hua, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 254 KB

english, 1996

21

Ground State Properties of Hg 2 . 1. A Pseudopotential Configuration Interaction Study

Dolg, Michael, Flad, Heinz-Jürgen

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 368 KB

english, 1996

22

Interaction of Water with Brønsted Acidic Sites of Zeolite Catalysts. Ab Initio Study of 1:1 and 2:1 Surface Complexes

Krossner, Mariann, Sauer, Joachim

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 564 KB

english, 1996

23

Sixth-Order Møller−Plesset Perturbation TheoryOn the Convergence of the MP n Series

Cremer, Dieter, He, Zhi

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 1.25 MB

english, 1996

24

Effect of Hydration on the Barrier to Internal Rotation in Formamide. Quantum Mechanical Calculations Including Explicit Solvent and Continuum Models

Craw, J. Simon, Guest, Jonathan M., Cooper, Matthew D., Burton, Neil A., Hillier, Ian H.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 481 KB

english, 1996

25

Quantum Chemical Study of the Properties of Molecular Hydrogen Complexes of Osmium(II): A Comparison of Density Functional and Conventional ab Initio Methods

Bytheway, Ian, Bacskay, George B., Hush, Noel S.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 531 KB

english, 1996

26

Molecular Quantum Mechanics: Methods and Applications

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 160 KB

english, 1996

27

Density Functional Partitions

Pople, John A., Adamson, Ross D., Gill, Peter M. W.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 316 KB

english, 1996

28

Toward a Planar σ 3 -Phosphorus

Nyulászi, László

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 315 KB

english, 1996

29

Electron Densities of Several Small Molecules As Calculated from Density Functional Theory

Wang, Jian, Johnson, Benny G., Boyd, Russell J., Eriksson, Leif A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 509 KB

english, 1996

30

Enhanced Method for Determining Rovibrational Eigenstates of van der Waals Molecules

Korambath, Prakashan P., Wu, Xudong T., Hayes, Edward F.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 522 KB

english, 1996

31

Structure and Vibrations of Small Carbon Clusters from Coupled-Cluster Calculations

Martin, Jan M. L., Taylor, Peter R.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 373 KB

english, 1996

32

Refinement of the Asymptotic Z Expansion for the Ground-State Correlation Energies of Atomic Ions

Chakravorty, Subhas J., Davidson, Ernest R.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 404 KB

english, 1996

33

Atomic Orbitals from Molecular Wave Functions: The Effective Minimal Basis

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 595 KB

english, 1996

34

An ab Initio Study on Reactivity of Fluoroethane with Hydroxyl Radical: Application of G2 Theory †

Sekušak, Sanja, Güsten, Hans, Sabljić, Aleksandar

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 601 KB

english, 1996

35

Negative Ion Thermochemistry: The Sulfur Fluorides SF n /SF n - ( n = 1−7)

King, Rollin A., Galbraith, John Morrison, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 1.06 MB

english, 1996

36

Ground State of Co(N 2 ) +

Heinemann, Christoph, Schwarz, Joseph, Schwarz, Helmut

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 381 KB

english, 1996

37

On the Accuracy of the Total Energy Pseudopotential Scheme Applied to Small Molecules

Milman, V., Lee, M.-H.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 155 KB

english, 1996

38

Energetics and Mechanism of Decomposition of CF 3 OH

Schneider, William F., Wallington, Timothy J., Huie, Robert E.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 257 KB

english, 1996

39

Reference-State Density Functional Theory

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 269 KB

english, 1996

40

Structure and Dynamics of the Cr(CO) 3 Complexes of Triquinacene and Dimethylenecyclobutene by Hartree−Fock and Density Functional Methods

Baldridge, Kim K., Siegel, Jay S.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 302 KB

english, 1996

41

Quasi-Diabatic Band Theory with Localized Crystal Orbital Transformation

Nobutoki, Hideharu, Tsunoda, Sei

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 432 KB

english, 1996

42

Compact Variational Wave Functions Incorporating Limited Triple and Quadruple Substitutions

Sherrill, C. David, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 290 KB

english, 1996

43

The Spatial Extent of the V State of Ethylene and Its Relation to Dynamic Correlation in the Cope Rearrangement

Davidson, Ernest R.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 274 KB

english, 1996

44

Molecular Models and Calculations in Microscopic Theory of Order−Disorder Structural Phase Transitions: Application to KH 2 PO 4 and Related Compounds

Levin, Alexandr A., Dolin, Sergey P.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 332 KB

english, 1996

45

Ground State Properties of Hg 2 . 2. A Quantum Monte Carlo Study

Flad, Heinz-Jürgen, Dolg, Michael

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 257 KB

english, 1996

46

Toward Stable Silylenes

Veszprémi, Tamás, Nyulászi, László, Kárpáti, Tamás

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 394 KB

english, 1996

47

Quantum Chemical Calculations of Infrared and Raman Intensities for Diatomics on the Basis of the Virial Theorem

Rossikhin, V. V., Voronkov, E. O., Kuz'menko, V. V., Kruglyak, Yu. A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 273 KB

english, 1996

48

Lifetime of Positronium Molecule. Study with Boys' Explicitly Correlated Gaussians

Kozlowski, Pawel M., Adamowicz, Ludwik

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 322 KB

english, 1996

49

New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods †

Füsti-Molnár, László, Szalay, Péter G.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 406 KB

english, 1996

50

KWIK: Coulomb Energies in O ( N ) Work

Dombroski, Jeremy P., Taylor, Stephen W., Gill, Peter M. W.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 301 KB

english, 1996

51

Basis Set and Correlation Effects on Computed Lithium Ion Affinities †

Del Bene, Janet E.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 214 KB

english, 1996

52

Extension of the PM3 Method on s,p,d Basis. Test Calculations on Organochromium Compounds

Ignatov, S. K., Razuvaev, A. G., Kokorev, V. N., Alexandrov, Yu. A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 359 KB

english, 1996

53

Conductivity in Polyacetylene. 3. Ab Initio Calculations for a Two-Site Model for Electron Transfer

Rodriguez-Monge, Lucia, Larsson, Sven

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 522 KB

english, 1996

54

Experimental and Theoretical Studies of Nb 6 C 70/+

Byun, Y. G., Kan, S. Z., Lee, S. A., Kim, Y. H., Miletic, M., Bleil, R. E., Kais, S., Freiser, B. S.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 288 KB

english, 1996